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PUBCHEM-ZINC06091858

 MMsINC code: MMs03537932
Type: Neutral
Formula: C8H12NO5P
SMILES:   P(Oc1cc(ccc1O)CCN)(O)(O)=O
InChI:   InChI=1/C8H12NO5P/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.16 g/mol  logS: -0.2421  SlogP: -0.70533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788343  Sterimol/B1: 3.07254  Sterimol/B2: 3.15548  Sterimol/B3: 3.37345
  Sterimol/B4: 6.1337  Sterimol/L: 12.2128 
 
 Surface and Volume Properties
  Accessible surface: 421.409  Positive charged surface: 260.221  Negative charged surface: 161.188  Volume: 193.875
  Hydrophobic surface: 165.791  Hydrophilic surface: 255.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03537933
PUBCHEM-ZINC06091858